4-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase编号: 8655
• 分子式: C11H7ClF3NS
• 平均质量: 277.6931896
• 单一同位素质量: 276.99398257
• SMILES: c1(nc(sc1)c1ccc(cc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NS/c12-5-9-6-17-10(16-9)7-1-3-8(4-2-7)11(13,14)15/h1-4,6H,5H2
• InChIKey: QOWNNZROJKFRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC传统名: 4-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• 别名: 4-[4-(Chloromethyl)-1,3-thiazol-2-yl]benzotrifluoride; 4-(Chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole 95+%; 4-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 4-(Chloromethyl)-2-[4-(trifluoromethyl)phenyl]-thiazole

登记号

• CAS号: 135873-35-7
• MDL号: MFCD00277208
• PubChem SID: 160971962
• PubChem CID: 2736625

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2032647
• LogD (pH = 7.4): 4.20337
• Log P: 4.2033715
• 摩尔折射率: 71.6864 cm^3
• 极化性: 23.22528 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80-82°C
• 疏水性(logP): 4.041

安全信息

• 保存注意事项: Corrosive/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%